Data Set "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis"
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https://zenodo.org/record/7752676
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资源简介：
This data set accompanies the publication "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis" by Felix Brandt and Christoph R. Jacob (TU Braunschweig, Germany)
It contains the following files:
- PDB files of the reactant and product starting structure
- modified AMBER95 force field file
- AMS fragment files for the ligands and ions
- AMS input files for all geometry optimizations and single point calculations
创建时间：
2023-03-20
